3-(2-chloroacetyl)-5-formyl-2-methoxybenzonitrile

C11H8ClNO3 — CID 171016592

IUPAC3-(2-chloroacetyl)-5-formyl-2-methoxybenzonitrile
SMILESCOc1c(C#N)cc(C=O)cc1C(=O)CCl
InChIInChI=1S/C11H8ClNO3/c1-16-11-8(5-13)2-7(6-14)3-9(11)10(15)4-12/h2-3,6H,4H2,1H3
InChIKeyHCYJKEMYJMFARS-UHFFFAOYSA-N
MW237.64 g/mol
LogP1.80
Rot. Bonds4

About 3-(2-chloroacetyl)-5-formyl-2-methoxybenzonitrile

3-(2-chloroacetyl)-5-formyl-2-methoxybenzonitrile (PubChem CID 171016592) has the molecular formula C11H8ClNO3 and a molecular weight of 237.64 g/mol. Its IUPAC name is 3-(2-chloroacetyl)-5-formyl-2-methoxybenzonitrile.

Molecular Properties

Compound Name3-(2-chloroacetyl)-5-formyl-2-methoxybenzonitrile
PubChem CID171016592
Molecular FormulaC11H8ClNO3
Molecular Weight237.64 g/mol
Exact Mass237.02
IUPAC Name3-(2-chloroacetyl)-5-formyl-2-methoxybenzonitrile
SMILESCOc1c(C#N)cc(C=O)cc1C(=O)CCl
InChIInChI=1S/C11H8ClNO3/c1-16-11-8(5-13)2-7(6-14)3-9(11)10(15)4-12/h2-3,6H,4H2,1H3
InChIKeyHCYJKEMYJMFARS-UHFFFAOYSA-N
XLogP1.80
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.64
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(2-chloroacetyl)-5-iodo-2-methoxybenzonitrile
CID 171025598
3-(2-chloroacetyl)-2-formyl-5-methoxybenzonitrile
CID 171016296
3-acetyl-2-ethoxy-5-formylbenzonitrile
CID 171031026
3-(2-chloroacetyl)-5-fluoro-4-methoxybenzonitrile
CID 171022329
5-(2-chloroacetyl)-2-formyl-3-methoxybenzonitrile
CID 171016520
3-(2-chloroacetyl)-4-hydroxy-2-methoxybenzonitrile
CID 171020200
2-amino-5-(2-chloroacetyl)-4-methoxybenzonitrile
CID 171013240
3-(2-chloroacetyl)-4-iodo-2-methoxybenzonitrile
CID 171025325
4-(2-chloroacetyl)-2-iodo-5-methoxybenzonitrile
CID 171025443
5-formyl-2-hydroxy-3-methoxybenzonitrile
CID 18359065
3-acetyl-5-formyl-2-methylbenzonitrile
CID 171016082
4,5-diamino-2-(2-chloroacetyl)benzonitrile
CID 171012333

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroacetyl)-5-formyl-2-methoxybenzonitrile?
The IUPAC name of 3-(2-chloroacetyl)-5-formyl-2-methoxybenzonitrile (CID 171016592) is 3-(2-chloroacetyl)-5-formyl-2-methoxybenzonitrile.
What is the SMILES notation for 3-(2-chloroacetyl)-5-formyl-2-methoxybenzonitrile?
The canonical SMILES for 3-(2-chloroacetyl)-5-formyl-2-methoxybenzonitrile is COc1c(C#N)cc(C=O)cc1C(=O)CCl.
What is the InChIKey of 3-(2-chloroacetyl)-5-formyl-2-methoxybenzonitrile?
The InChIKey is HCYJKEMYJMFARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO3/c1-16-11-8(5-13)2-7(6-14)3-9(11)10(15)4-12/h2-3,6H,4H2,1H3.
What are the key properties of 3-(2-chloroacetyl)-5-formyl-2-methoxybenzonitrile?
3-(2-chloroacetyl)-5-formyl-2-methoxybenzonitrile has a molecular weight of 237.64 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroacetyl)-5-formyl-2-methoxybenzonitrile is sourced from PubChem (CID 171016592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).